CSIR - National Chemical Laboratory

Name of the center: Center of Excellence in Scientific Computing (COESC)

Coordinator: Dr. Sourav Pal

Participants: Dr. Nayana Vaval, Dr. Kumar Vanka, Dr. Sudip Roy, Dr. Neelanjana Sengupta, Dr. Sarika Bhattacharya, Dr. Durba Sengupta, Dr. Kavita Joshi, Dr. Debashree Ghosh, Dr. Suman Chakrabarty

About the center:

There are many pressing problems today that need immediate attention: problems related to renewable energy resources, the development of new materials for electrochemical applications as well as the need to keep pace as the developed countries in the world attempt to mimic biological processes such as photosynthesis. While there are many approaches that can be taken to tackle these problems, one of the most effective means of addressing them would be to use state-of-the-art simulation methods. Such methods can be employed to investigate phenomena at different time and length scales. This is what this center at NCL aims to achieve. The principal focus is in bringing gifted investigators together to work at challenging problems ay all time and length scales. At the smallest time and length scales, it is proposed that sophisticated electronic structure calculations using such methods as coupled cluster and density functional theory will be employed to understand important chemical interactions. At higher time and length scales, the use of classical molecular dynamics simulations will provide insight into understanding electrochemical interfaces, as well as provide the tools for modelling the nucleation and growth of solids in electrochemical devices. In addition to classical molecular dynamics methods, methods appropriate at higher time and length scales, such as coarse grained methods and CFD will be employed to understand the behaviour of bio-materials at non-bio interfaces such as nano-particles, as well as to understand the mechanisms of metalloproteins/metallo-enzymes and to engineer protein systems with novel functions. In addition to the application of established methods to tackle problems at different time and length scales, an important feature of COESC is the emphasis on the development of new methodologies and algorithms in order to address and understand the different phenomena in a more effective manner. It is believed that this concerted effort promoted and encouraged by COESC will provide impetus for the social and economic growth and welfare of the country.

Scientific goals:

(i) The creation of a scientific environment at NCL for the facilitation of research in computational multi-scale simulations.
(ii) Bridging of the gap between theory and computational/simulation methods, as well as the development of new software.
(iii) The prediction of different properties related to materials – functional, biological etc to decrease the cost of huge number of trial experiments.
(iv) Better design of devices using computational input, potentially leading to IP for CSIR.
(v) The investigation of real systems that require exact theoretical inputs so that the predictions can be more quantitative.
(vi) The training of human resources in the area of computational chemistry in relation to high-performance computing and development of indigenous software and packages.

Achievements:

Research Projects:

Computational Chemistry: An Integrated Tool for Multi-Scale Simulation to Design Materials, Processes and Simulation of Molecular Recognition Processes in Biology: 11th Five Year Plan Project

(2) A Multi-Scale Simulation and Modeling Approach to Designing Smart Functional Materials for use in Energy, Electrochemistry and Bio-mimetics (MSM): 12th Five Year Plan Project.

Publications and Patents (only important):

No	Authors	Title of Paper	Name of Journal	Vol	Page	Year	IF
1	H. S. De, S. Krishnamurty, and S. Pal	Understanding the reactivity properties of Au-n (6<=n <= 13) Clusters using Density Functional Theory based Reactivity Descriptors	J. Phys. Chem. C.	114	6690	2010	4.520
2	B. S. Kulkarni, S. Krishnamurty, and S. Pal	Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction	Chem. Phys. Lett.	484	374	2010	2.280
3	B.S. Kulkarni, S. Krishnamurty, and S. Pal	Probing Lewis acidity and reactivity of Sn- and Ti-Beta zeolite using industrially important moieties: A periodic Density Functional Study	J. Mol. Catal.	329	36	2010	2.872
4	P U. Manohar, K. R. Shamasundar, A. Bag, N. Vaval and Sourav Pal	On some aspects of Fock space multi-reference coupled-cluster singles and doubles energies and optical properties	Book: “Recent Progress in coupled cluster methods: Theory and Applications, Series: Challenges and Advances in Computational Chemistry and Physics Vol 11” P. Carsky, J. Paldus and J. Pittner Ed. Springer	Chapter 14	375-394	2010	-
5	Bhakti S. Kulkarni, S. Krishnamurty and Sourav Pal	Interaction of Sn- and Ti- substituted BEA zeolite with H2O: Ab initio study of convergence as a function of plane wave cut-off	Chem Phys Letters	484	374 – 379	2010	2.215
6	H. S. De, Sailaja Krishnamurthy and Sourav Pal	Understanding the reactivity properties of Aun ( 6?n ? 13) clusters using density functional theory based reactivity descriptors	J. Phys. Chem C	114	6690-6703	2010	4.805
7	K Vanka, Gurumeet Singh, Divya Iyer and Virendra Gupta	DFT Study of Lewis Base Interactions with the MgCl2 Surface in the Ziegler?Natta Catalytic System: Expanding the Role of the Donors	J. Phys. Chem. C	114	15771-15781	2010	4.520
8	Daniel Theis, Yuriy G. Khait, Sourav Pal and Mark R. Hoffmann	Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory	Chem Phys Letters	487	116-121	2010	2.215
9	Sapana V. Shedge, Javier Carmona Espíndola, Sourav Pal and Andreas M. Köster	Comparison of Auxiliary Density Perturbation Theory and Non-iterative Approximation to Coupled Perturbed Kohn-Sham Method: Case study of Polarizabilities of Disubstituted Azoarene Molecules	J. Phys. Chem A	114	2357–2364	2010	2.946
10	A. Bag, S. Bhattacharyya and Sourav Pal	Static hyper-polarizability of open shellmolecules computed at the FSMRCCSD level using constrained variational approach	Recent Advances in Spectroscopy, Ed. R K Chaudhuri, M. V. Mekkaden, A. V. Raveendran and A. S. Narayanan	-	99-109	2010	-
11	S. Saha, R.K. Roy and Sourav Pal	CDASE–A Reliable Scheme to Explain the Reactivity Sequence between Diels–Alder Pairs	Phys Chem Chem Phys.	12	9328-9338	2010	3.573
12	Tuhina Adit Maark and Sourav Pal	A Model Study of Effect of M = Li+, Na+, Be2+, Mg2+, and Al3+ Decoration on Hydrogen Adsorption in Metal Organic Framework MOF-5	Int. J. Hydrogen Energy	35	12846-12857	2010	4.402
13	S. Banik, Sourav Pal and M. D. Prasad	Calculation of vibrational transition matrix elements and dipole moment expectation values by coupled cluster method	J. Chem. Theory and Computation	6	3198-3204	2010	5.215
14	Sourav Pal	Fock space multi-reference coupled cluster method for energies and energy derivatives	Mol. Phys.	108	3033–3042	2010	1.743
15	H. S. De, S. Krishnamurty,D. Mishra, and S. Pal	Finite Temperature behaviour of Gas Phase neutral Au-n (3 <= n <= 10) Clusters: A First Principles Investigation	J. Phys. Chem. C	115	17278	2011	4.520
16	B. S. Kulkarni, S. Krishnamurty, S. Pal	Size and Shape Sensitive Reactivity Behavior of Al-n(n =2-5,13,30 and 100) Clusters Toward the N-2 Molecule : A First Principles Investigation	J. Phys. Chem. C	115	14615	2011	4.520
17	D. Mishra, S. Pal, S. Krishnamurty	Understanding the molecular conformations of the Na-dimyristoylphosphatidylgycerol (DMPG) using DFT based method	Molecular Sim	37	953	2011	1.215
18	P.R.Pandey and S.Roy	Early stages of unwinding of zwitterionic alpha-helical homopolymeric peptides	Chem. Phys. Lett	514	330-335	2011	2.337
19	P.R.Pandey and S.Roy	Headgroup Mediated Water Insertion into the DPPC Bilayer: A Molecular Dynamics Study	J. Phys. Chem. B	115	3155-3163	2011	3.696
20	R. Lalitha, Nayana Vaval and Sourav Pal	Effect of triples to dipole moments in Fock-space multireference coupled cluster method	J. Chem. Theory and Computation	7	876-883	2011	5.215
21	Sapana V. Shedge, Sourav Pal and Andreas Koster	Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability	Chem. Phys. Letters	510	185-190	2011	2.215
22	Mudit Dixit, Tuhina A. Maark and Sourav Pal	Ab initio and Periodic DFT Investigation of Hydrogen Storage on Light Metal-Decorated MOF-5	International Journal of Hydrogen Energy	36	10816-10827	2011	4.402
23	Lalitha Ravichandran, Debarati Bhattacharya, Nayana Vaval and Sourav Pal	Fock space multi reference coupled cluster response with the effect of triples on dipole moments of CIO and SF radicals.	J Chem Sci	124	223	2012
24	Arrya Ghosh, Jitendra Gupta, Sourav Pal and Nayana Vaval	Constrained variantional approach for energy derivatives in Intermediate Hamiltonian Fock space couple cluster theory	Chem. Phys	401	45	2012	1.896
25	Sayali Joshi, Achintya Dutta, Sourav Pal and Nayana Vaval	Extended coupled cluster method for the IR and Raman spectra of small molecules	Chem. Phys	403	25	2012	1.896
26	Achintya Kumar Dutta, Nayana Vaval and Sourav Pal	NOx Catalyze Pathway of Stratospheric Ozone Depletion: A Couple Cluster Investigation	J Chem Theory and Comp	8	1895	2012	5.215
27	Arrya Ghosh, Nayana Vaval and Sourav Pal	Equation of motion couple cluster method for the study of shape resonance	J Chem Phys	136	234110	2012	3.238
28	A K Jana and N. Sengupta	Adsorption Mechanism and Collapse Propensities of the Full-Length, Monomeric Ab1-42 on the Surface of a Single-Walled Carbon Nanotube	Biophysical Journal	102	1889-1896	2012	3.653
29	P.Chatterjee and N. Sengupta	Effect of the A30P mutation on the structural dynamics of micelle-bound ? -Synuclein released in water	European Biophysics Journal	41	483- 489	2012	2.139
30	Shantanu Kadam and Kumar Vanka	A New Approximate method for the Stochastic Simulation of Chemical Systems: Representative Reaction Approach	J Comp Chem	33	276-285	2012	4.583
31	Amrita Pal and Kumar Vanka	A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation	Chem. Comm.	47	11417-11419	2011	6.169
32	Nishamol Kuriakose, Shantanu Kadam and Kumar Vanka	A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift	Inorg Chem	51	377-385	2012	4.601
33	Manoj V Mane, Arun Venkatnathan, Kamalika Ghatak and Kumar Vanka	Exploring the Potential of Doped Zero-Dimensional Cages for Proton Transfer in Fuel Cells: A Computational Study	J Phys Chem B	116	9803-9811	2012	3.696
34	Kamlesh N. Tayade, Manoj V. Mane, Suman Sen, C.N. Murthy, Gopal L. Tembe, S. Muthukumaru Pillai, Kumar Vanka, Soumen Mukherjee	A catalytic and DFT study of selective ethylene oligomerization by nickel(II) oxime-based complexes	J Mol Cat A : Chem		In Press	2012	2.947
35	Shantanu Kadam and Kumar Vanka	Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach	J Comp Chem		In press	2012	4.583
36	Sapana V. Shedge, Sayali P. Joshi, Sourav Pal	Behaviour of Density Functional Theory for Electric Response Properties ad Distorted Geometries of Molecule	Theo. Chem. Acc.	131	1094	2012	2.162

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